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	hartrees
Energy at 0K	-514.721994
Energy at 298.15K	-514.730377
Nuclear repulsion energy	159.929358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3008	30.14
2	A'	3096	2987	19.69
3	A'	3064	2957	6.64
4	A'	3049	2942	19.61
5	A'	2461	2375	41.59
6	A'	1571	1516	7.33
7	A'	1556	1502	3.04
8	A'	1533	1479	3.75
9	A'	1463	1411	7.21
10	A'	1393	1344	2.22
11	A'	1294	1248	33.96
12	A'	1145	1105	9.01
13	A'	1023	987	0.97
14	A'	939	906	3.03
15	A'	819	790	6.32
16	A'	687	663	6.34
17	A'	346	334	1.47
18	A'	226	218	3.56
19	A"	3160	3049	23.06
20	A"	3119	3009	28.01
21	A"	3092	2984	0.10
22	A"	1567	1512	9.47
23	A"	1367	1319	0.01
24	A"	1280	1235	0.04
25	A"	1087	1049	2.18
26	A"	886	855	0.04
27	A"	770	743	6.49
28	A"	243	235	0.03
29	A"	154	149	23.14
30	A"	104	100	6.92

Atom	x (Å)	y (Å)	z (Å)
H1	3.153	-0.881	0.000
H2	2.644	0.569	0.889
H3	2.644	0.569	-0.889
C4	2.449	-0.042	0.000
H5	0.816	-1.179	0.885
H6	0.816	-1.179	-0.885
C7	0.992	-0.556	0.000
H8	0.117	1.227	0.896
H9	0.117	1.227	-0.896
C10	0.000	0.614	0.000
H11	-2.435	1.114	0.000
S12	-1.783	-0.098	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7755	1.7755	1.0953	2.5166	2.5166	2.1857	3.8033	3.8033	3.4900	5.9336	4.9980
H2	1.7755		1.7770	1.0959	2.5289	3.0887	2.1876	2.6111	3.1623	2.7898	5.1845	4.5641
H3	1.7755	1.7770		1.0959	3.0887	2.5289	2.1876	3.1623	2.6111	2.7898	5.1845	4.5641
C4	1.0953	1.0959	1.0959		2.1774	2.1774	1.5454	2.8021	2.8021	2.5358	5.0190	4.2325
H5	2.5166	2.5289	3.0887	2.1774		1.7697	1.0959	2.5053	3.0735	2.1594	4.0753	2.9508
H6	2.5166	3.0887	2.5289	2.1774	1.7697		1.0959	3.0735	2.5053	2.1594	4.0753	2.9508
C7	2.1857	2.1876	2.1876	1.5454	1.0959	1.0959		2.1790	2.1790	1.5342	3.8121	2.8125
H8	3.8033	2.6111	3.1623	2.8021	2.5053	3.0735	2.1790		1.7910	1.0917	2.7068	2.4833
H9	3.8033	3.1623	2.6111	2.8021	3.0735	2.5053	2.1790	1.7910		1.0917	2.7068	2.4833
C10	3.4900	2.7898	2.7898	2.5358	2.1594	2.1594	1.5342	1.0917	1.0917		2.4854	1.9194
H11	5.9336	5.1845	5.1845	5.0190	4.0753	4.0753	3.8121	2.7068	2.7068	2.4854		1.3758
S12	4.9980	4.5641	4.5641	4.2325	2.9508	2.9508	2.8125	2.4833	2.4833	1.9194	1.3758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.247	H1	C4	H3	108.247
H1	C4	C7	110.568	H2	C4	H3	108.334
H2	C4	C7	110.679	H3	C4	C7	110.679
C4	C7	H5	109.881	C4	C7	H6	109.881
C4	C7	C10	110.853	H5	C7	H6	107.687
H5	C7	C10	109.238	H6	C7	C10	109.238
C7	C10	H8	111.038	C7	C10	H9	111.038
C7	C10	S12	108.531	H8	C10	H9	110.233
H8	C10	S12	107.941	H9	C10	S12	107.941
C10	S12	H11	96.522

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	H	0.197	0.123
2	H	0.191	0.128
3	H	0.191	0.128
4	C	-0.550	-0.472
5	H	0.211	0.064
6	H	0.211	0.064
7	C	-0.387	0.111
8	H	0.227	0.143
9	H	0.227	0.143
10	C	-0.585	-0.262
11	H	0.069	0.220
12	S	-0.000	-0.390

	x	y	z	Total
	1.492	1.472	0.000	2.095
CHELPG
AIM
ESP	1.524	1.524	0.000	2.155

	x	y	z
x	9.101	-0.227	0.000
y	-0.227	6.323	0.000
z	0.000	0.000	5.042

<r²>	163.072
(<r²>)^1/2	12.770

All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)